Cas no 29482-55-1 (Xylospyrin)
Xylospyrin structure
Product Name:Xylospyrin
CAS No:29482-55-1
MF:C33H18O9
MW:558.490629673004
CID:278536
Update Time:2024-03-01
Xylospyrin Chemical and Physical Properties
Names and Identifiers
-
- 5,6,11,12,17,18-Trinaphthylenehexone,1,7,16-trihydroxy-3,9,14-trimethyl-
- cyclo-Tri(7-methyljuglon)
- Xylospyrin
- CID 101944753
- 5,6,11,12,17,18-Trinaphthylenehexone, 1,7,16-trihydroxy-3,9,14-trimethyl-
-
- Inchi： 1S/C33H18O9/c1-10-4-13-19(16(34)7-10)31(40)25-22(28(13)37)23-26(32(41)20-14(29(23)38)5-11(2)8-17(20)35)27-24(25)30(39)15-6-12(3)9-18(36)21(15)33(27)42/h4-9,34-36H,1-3H3
- InChI Key： RAOLXJUWTDEYTF-UHFFFAOYSA-N
- SMILES： O=C1C2C=C(C)C=C(C=2C(C2=C3C(C4C(=CC(C)=CC=4C(C3=C3C(C4C=C(C)C=C(C=4C(C3=C21)=O)O)=O)=O)O)=O)=O)O
Computed Properties
- Exact Mass: 558.095
- Monoisotopic Mass: 558.095
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 42
- Rotatable Bond Count: 0
- Complexity: 1270
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 163
- XLogP3: 0.405
Experimental Properties
- Density: 1.630±0.06 g/cm3(Predicted)
- Boiling Point: 917.2±65.0 °C(Predicted)
- pka: 6.13±0.20(Predicted)
Xylospyrin Related Literature
-
Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
-
Robert J. Meagher,Anson V. Hatch,Ronald F. Renzi,Anup K. Singh Lab Chip, 2008,8, 2046-2053
-
Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
-
Marta Liras,Isabel Quijada-Garrido,Marta Palacios-Cuesta,Sonia Mu?oz-Durieux,Olga García Polym. Chem., 2014,5, 433-442
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